Compound Detail

CHEMBL381859

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)[C@H](O)CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381859
Phase	Preclinical
Structure Type	MOL
InChI Key	UPYNJRPEKOAWTJ-LDNVJGTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

2.07

ALogP

HBA

HBD

83.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.25	6.25	560.0	1
KB CHEMBL398	IC50	5.93	5.93	1180.0	1
MCF7 CHEMBL387	IC50	5.58	5.58	2610.0	1
Col2 CHEMBL614462	IC50	5.37	5.37	4290.0	1
Lu1 CHEMBL613290	IC50	5.32	5.32	4840.0	1
LNCaP CHEMBL612518	IC50	5.3	5.3	5060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	560.0	nM	6.25	Cytotoxicity against human promyelocytic leukemia HL60 cell line	16420055
KB	IC50	=	1180.0	nM	5.93	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
MCF7	IC50	=	2610.0	nM	5.58	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Col2	IC50	=	4290.0	nM	5.37	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
Lu1	IC50	=	4840.0	nM	5.32	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
LNCaP	IC50	=	5060.0	nM	5.3	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055

PubMed	DOI	Target Context	# Activities
16420055	10.1021/jm0509492	KB	1
16420055	10.1021/jm0509492	Lu1	1
16420055	10.1021/jm0509492	Col2	1
16420055	10.1021/jm0509492	LNCaP	1
16420055	10.1021/jm0509492	MCF7	1
16420055	10.1021/jm0509492	HL-60	1

Data from ChEMBL 36 via Core Engine